(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid

C16H28O2S — CID 87840795

IUPAC(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid
SMILESCOC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)S
InChIInChI=1S/C16H28O2S/c1-13(10-7-11-16(3,4)18-5)8-6-9-14(2)12-15(17)19/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,19)/b9-6+,14-12+
InChIKeyMCPOEVKSOSWXKB-TZOAMJEDSA-N
MW284.47 g/mol
LogP4.57
Rot. Bonds9

About (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid

(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid (PubChem CID 87840795) has the molecular formula C16H28O2S and a molecular weight of 284.47 g/mol. Its IUPAC name is (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid.

Molecular Properties

Compound Name(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid
PubChem CID87840795
Molecular FormulaC16H28O2S
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid
SMILESCOC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)S
InChIInChI=1S/C16H28O2S/c1-13(10-7-11-16(3,4)18-5)8-6-9-14(2)12-15(17)19/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,19)/b9-6+,14-12+
InChIKeyMCPOEVKSOSWXKB-TZOAMJEDSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid with MolForge

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Related Compounds

Triprene
CID 6439708
(5E,7E)-14-methoxy-6,10,14-trimethylpentadeca-5,7-dien-4-one
CID 13069693
(4E,6E)-13-Methoxy-5,9,13-trimethyl-4,6-tetradecadien-3-one
CID 21558046
S-propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 44283813
(5E,7E)-14-methoxy-3,6,10,14-tetramethylpentadeca-5,7-dien-4-one
CID 44283820
(5E,7E)-14-methoxy-2,6,10,14-tetramethylpentadeca-5,7-dien-4-one
CID 44283823
S-methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 44284076
S-prop-2-enyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 44284142
S-prop-2-ynyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 44284143
S-ethyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
CID 135038
S-propan-2-yl (2E)-2-[3-(6-methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-ylidene]ethanethioate
CID 21399056
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride
CID 21454059

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid?
The IUPAC name of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid (CID 87840795) is (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid.
What is the SMILES notation for (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid?
The canonical SMILES for (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid is COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)S.
What is the InChIKey of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid?
The InChIKey is MCPOEVKSOSWXKB-TZOAMJEDSA-N. The full InChI is InChI=1S/C16H28O2S/c1-13(10-7-11-16(3,4)18-5)8-6-9-14(2)12-15(17)19/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,19)/b9-6+,14-12+.
What are the key properties of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid?
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid has a molecular weight of 284.47 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioic S-acid is sourced from PubChem (CID 87840795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).